GENERAL INFO

Title: 000198831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 5 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -696.474994236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0615 -6.4107 0.0002 8.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3641 -79.5333 -91.9865 -15.0312 0.0227 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -696.474994391 Eh
Zero-point correction 0.180687 Eh
Thermal correction to Energy 0.193512 Eh
Thermal correction to Enthalpy 0.194456 Eh
Thermal correction to Gibbs Free Energy 0.139697 Eh
Sum of electronic and zero-point Energies -696.294307 Eh
Sum of electronic and thermal Energies -696.281483 Eh
Sum of electronic and thermal Enthalpies -696.280538 Eh
Sum of electronic and thermal Free Energies -696.335298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1027 6.3779 0.0002 8.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3420 -79.9969 -91.9864 -14.1502 -0.0228 0.0032

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